2K0P
 
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8BJM
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7U33
 | | Crystal structure of human GSK3B in complex with ARN9133 | | Descriptor: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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7U2Z
 | | Crystal structure of human GSK3B in complex with G12 | | Descriptor: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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7U31
 | | Crystal structure of human GSK3B in complex with G5 | | Descriptor: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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7U36
 | | Crystal structure of human GSK3B in complex with ARN1484 | | Descriptor: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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2L2P
 | | Folding Intermediate of the Fyn SH3 A39V/N53P/V55L from NMR Relaxation Dispersion Experiments | | Descriptor: | Tyrosine-protein kinase Fyn | | Authors: | Neudecker, P, Robustelli, P, Cavalli, A, Vendruscolo, M, Kay, L.E. | | Deposit date: | 2010-08-25 | | Release date: | 2011-09-14 | | Last modified: | 2020-02-05 | | Method: | SOLUTION NMR | | Cite: | Structure of an intermediate state in protein folding and aggregation.
Science, 336, 2012
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7OY6
 | | Crystal structure of human DYRK1A in complex with ARN25068 | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Ortega, J, Girotto, S, Cavalli, A. | | Deposit date: | 2021-06-23 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Eur.J.Med.Chem., 229, 2022
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7OY5
 | | Crystal structure of GSK3Beta in complex with ARN25068 | | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A. | | Deposit date: | 2021-06-23 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Eur.J.Med.Chem., 229, 2022
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2N1T
 | | Dynamic binding mode of a synaptotagmin-1-SNARE complex in solution | | Descriptor: | Synaptosomal-associated protein 25, Synaptotagmin-1, Syntaxin-1A, ... | | Authors: | Brewer, K, Bacaj, T, Cavalli, A, Camilloni, C, Swarbrick, J, Liu, J, Zhou, A, Zhou, P, Barlow, N, Xu, J, Seven, A, Prinslow, E, Voleti, R, Haussinger, D, Bonvin, A, Tomchick, D, Vendruscolo, M, Graham, B, Sudhof, T, Rizo, J. | | Deposit date: | 2015-04-21 | | Release date: | 2015-06-03 | | Last modified: | 2021-08-18 | | Method: | SOLUTION NMR | | Cite: | Dynamic binding mode of a Synaptotagmin-1-SNARE complex in solution.
Nat.Struct.Mol.Biol., 22, 2015
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2LP5
 | | Native Structure of the Fyn SH3 A39V/N53P/V55L | | Descriptor: | Tyrosine-protein kinase Fyn | | Authors: | Neudecker, P, Robustelli, P, Cavalli, A, Vendruscolo, M, Kay, L.E. | | Deposit date: | 2012-02-06 | | Release date: | 2012-05-16 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure of an intermediate state in protein folding and aggregation.
Science, 336, 2012
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6HK4
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | | Descriptor: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2019-08-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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6HK3
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | | Descriptor: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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6HK7
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 | | Descriptor: | 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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2K0E
 | | A Coupled Equilibrium Shift Mechanism in Calmodulin-Mediated Signal Transduction | | Descriptor: | CALCIUM ION, Calmodulin | | Authors: | Gsponer, J, Christodoulou, J, Cavalli, A, Bui, J.M, Richter, B, Dobson, C.M, Vendruscolo, M. | | Deposit date: | 2008-02-02 | | Release date: | 2008-06-10 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | A coupled equilibrium shift mechanism in calmodulin-mediated signal transduction
Structure, 16, 2008
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2K0F
 | | Calmodulin complexed with calmodulin-binding peptide from smooth muscle myosin light chain kinase | | Descriptor: | 19-mer peptide from Myosin light chain kinase, CALCIUM ION, calmodulin | | Authors: | Gsponer, J, Christodoulou, J, Cavalli, A, Bui, J.M, Richter, B, Dobson, C.M, Vendruscolo, M. | | Deposit date: | 2008-02-02 | | Release date: | 2008-06-10 | | Last modified: | 2021-10-20 | | Method: | SOLUTION NMR | | Cite: | A coupled equilibrium shift mechanism in calmodulin-mediated signal transduction
Structure, 16, 2008
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2K5X
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5SB7
 | | Tubulin-todalam-18-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Milanos, L, Ortega, J.A, Blum, T.B, Gioia, D, Prota, A.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2021-07-08 | | Release date: | 2022-04-27 | | Last modified: | 2022-06-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action.
Angew.Chem.Int.Ed.Engl., 61, 2022
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5SB4
 | | Tubulin-todalam-8-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Milanos, L, Ortega, J.A, Blum, T.B, Gioia, D, Prota, A.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2021-07-08 | | Release date: | 2022-04-27 | | Last modified: | 2022-06-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action.
Angew.Chem.Int.Ed.Engl., 61, 2022
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5SB6
 | | Tubulin-todalam-10-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Milanos, L, Ortega, J.A, Blum, T.B, Gioia, D, Prota, A.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2021-07-08 | | Release date: | 2022-04-27 | | Last modified: | 2022-06-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action.
Angew.Chem.Int.Ed.Engl., 61, 2022
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5SB5
 | | Tubulin-todalam-9-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Milanos, L, Ortega, J.A, Blum, T.B, Gioia, D, Prota, A.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2021-07-08 | | Release date: | 2022-04-27 | | Last modified: | 2022-06-22 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action.
Angew.Chem.Int.Ed.Engl., 61, 2022
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5SB3
 | | Tubulin-todalam-4-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Milanos, L, Ortega, J.A, Blum, T.B, Gioia, D, Prota, A.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2021-07-08 | | Release date: | 2022-04-27 | | Last modified: | 2022-06-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7Z7D
 | | Tubulin-Todalam-Vinblastine-complex | | Descriptor: | (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Milanos, L, Ortega, J.A, Blum, T.B, Gioia, D, Roy, B, Prota, A.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2022-03-15 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7Z2P
 | | Tubulin-nocodazole complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Prota, A.E, Muehlethaler, T, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2022-02-28 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents.
Eur.J.Med.Chem., 241, 2022
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7Z2N
 | | Tubulin-18-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Prota, A.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2022-02-28 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents.
Eur.J.Med.Chem., 241, 2022
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